科研之友
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摘要
Molecular mechanics models for representing the response of a molecular charge distribution to an external electric field are discussed. The point dipole interaction model for calculating molecular polarizabilities and hyperpolarizabilities is reviewed. Its basic theory is presented and extensions including damping of interatomic interactions and the frequency-dependence are discussed. The presentation of results includes the polarizability, second hyperpolarizability and macroscopic polarization of a variety of systems including carbon fullerenes and fullerene clusters, carbon and boron nitride nanotubes, and proteins.
- 出版日期2009-2
